element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_50_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7447', '1.1243725', '0.44383455', '0.95000391', '0.10563518', '0.38556621', '0.076023197', '0.14213563', '0.84560683'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.70000391 0. 0. ] [0.85563518 0. 0.5 ] [0. 0.13556621 0. ] [0.8260232 0.89213563 0.84560683]] spacegroup = 50 cell = [[8.7447, 0, 0], [0, 9.8323, 0], [0, 0, 3.8812]] ========================================= Step Time Energy fmax BFGS: 0 17:53:48 -191.318465 1.7709 BFGS: 1 17:53:48 -191.666343 0.9465 BFGS: 2 17:53:48 -191.764383 0.5557 BFGS: 3 17:53:48 -191.773696 0.5641 BFGS: 4 17:53:48 -191.815632 0.5843 BFGS: 5 17:53:48 -191.845888 0.5894 BFGS: 6 17:53:48 -191.871106 0.5835 BFGS: 7 17:53:48 -191.893981 0.5701 BFGS: 8 17:53:48 -191.915696 0.5512 BFGS: 9 17:53:48 -191.936767 0.5286 BFGS: 10 17:53:48 -191.957551 0.5066 BFGS: 11 17:53:48 -191.978163 0.4859 BFGS: 12 17:53:48 -191.998474 0.4644 BFGS: 13 17:53:48 -192.018506 0.4432 BFGS: 14 17:53:48 -192.038170 0.4229 BFGS: 15 17:53:48 -192.057392 0.4030 BFGS: 16 17:53:48 -192.076024 0.3828 BFGS: 17 17:53:48 -192.094027 0.3635 BFGS: 18 17:53:48 -192.111334 0.3461 BFGS: 19 17:53:48 -192.127827 0.3302 BFGS: 20 17:53:48 -192.143458 0.3156 BFGS: 21 17:53:48 -192.158243 0.3023 BFGS: 22 17:53:48 -192.172126 0.2901 BFGS: 23 17:53:48 -192.185168 0.2789 BFGS: 24 17:53:48 -192.197357 0.2775 BFGS: 25 17:53:48 -192.208751 0.2805 BFGS: 26 17:53:48 -192.219395 0.2818 BFGS: 27 17:53:48 -192.229317 0.2806 BFGS: 28 17:53:48 -192.238522 0.2778 BFGS: 29 17:53:48 -192.247053 0.2737 BFGS: 30 17:53:48 -192.254962 0.2688 BFGS: 31 17:53:48 -192.262298 0.2634 BFGS: 32 17:53:48 -192.269075 0.2576 BFGS: 33 17:53:48 -192.275335 0.2509 BFGS: 34 17:53:48 -192.281119 0.2431 BFGS: 35 17:53:48 -192.286456 0.2343 BFGS: 36 17:53:48 -192.291376 0.2247 BFGS: 37 17:53:49 -192.295911 0.2139 BFGS: 38 17:53:49 -192.300076 0.2025 BFGS: 39 17:53:49 -192.303852 0.1909 BFGS: 40 17:53:49 -192.307287 0.1910 BFGS: 41 17:53:49 -192.310390 0.1900 BFGS: 42 17:53:49 -192.313121 0.1877 BFGS: 43 17:53:49 -192.315529 0.1840 BFGS: 44 17:53:49 -192.317753 0.1782 BFGS: 45 17:53:49 -192.319994 0.1696 BFGS: 46 17:53:49 -192.322439 0.1578 BFGS: 47 17:53:49 -192.325448 0.1416 BFGS: 48 17:53:49 -192.329670 0.1185 BFGS: 49 17:53:49 -192.336668 0.0822 BFGS: 50 17:53:49 -192.343424 0.0730 BFGS: 51 17:53:49 -192.349200 0.0747 BFGS: 52 17:53:49 -192.352184 0.0683 BFGS: 53 17:53:49 -192.354102 0.0571 BFGS: 54 17:53:49 -192.355283 0.0402 BFGS: 55 17:53:49 -192.355808 0.0291 BFGS: 56 17:53:49 -192.355911 0.0281 BFGS: 57 17:53:49 -192.356116 0.0319 BFGS: 58 17:53:49 -192.356254 0.0375 BFGS: 59 17:53:49 -192.356396 0.0411 BFGS: 60 17:53:49 -192.356555 0.0418 BFGS: 61 17:53:49 -192.356860 0.0402 BFGS: 62 17:53:49 -192.357321 0.0351 BFGS: 63 17:53:49 -192.357901 0.0251 BFGS: 64 17:53:49 -192.358300 0.0238 BFGS: 65 17:53:49 -192.358447 0.0164 BFGS: 66 17:53:49 -192.358496 0.0078 BFGS: 67 17:53:49 -192.358513 0.0024 BFGS: 68 17:53:49 -192.358517 0.0014 BFGS: 69 17:53:49 -192.358518 0.0006 BFGS: 70 17:53:49 -192.358518 0.0002 BFGS: 71 17:53:49 -192.358518 0.0001 BFGS: 72 17:53:49 -192.358518 0.0000 BFGS: 73 17:53:49 -192.358518 0.0000 BFGS: 74 17:53:49 -192.358518 0.0000 BFGS: 75 17:53:49 -192.358518 0.0000 BFGS: 76 17:53:49 -192.358518 0.0000 BFGS: 77 17:53:49 -192.358518 0.0000 Minimization converged after 77 steps. Maximum force component: 9.681391435062417e-09 eV/Angstrom Maximum stress component: 3.574399573073433e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.20452316e-01 1.96895304e-37 0.00000000e+00] [2.79547684e-01 3.96729343e-38 0.00000000e+00] [7.79547684e-01 5.00000000e-01 0.00000000e+00] [2.20452316e-01 5.00000000e-01 1.98864856e-35] [8.47947090e-01 1.03124446e-36 5.00000000e-01] [1.52052910e-01 0.00000000e+00 5.00000000e-01] [6.52052910e-01 5.00000000e-01 5.00000000e-01] [3.47947090e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.30696592e-01 1.08548911e-36] [9.45170837e-37 8.69303408e-01 0.00000000e+00] [5.00000000e-01 3.69303408e-01 0.00000000e+00] [5.00000000e-01 6.30696592e-01 1.03774864e-36] [8.27046656e-01 8.85647995e-01 8.62912430e-01] [1.72953344e-01 1.14352005e-01 8.62912430e-01] [1.72953344e-01 8.85647995e-01 1.37087570e-01] [8.27046656e-01 1.14352005e-01 1.37087570e-01] [6.72953344e-01 6.14352005e-01 1.37087570e-01] [3.27046656e-01 3.85647995e-01 1.37087570e-01] [3.27046656e-01 6.14352005e-01 8.62912430e-01] [6.72953344e-01 3.85647995e-01 8.62912430e-01]] cellpar = Cell([8.731766838774064, 10.051810864607228, 4.220902635876188]) forces = [[ 0.00000000e+00 1.38765911e-29 -8.32426269e-31] [ 0.00000000e+00 7.92948062e-30 0.00000000e+00] [ 0.00000000e+00 8.92066569e-30 1.48275929e-30] [ 0.00000000e+00 7.92948062e-30 -1.66485254e-30] [ 4.46136665e-09 0.00000000e+00 4.16213134e-31] [-4.46136665e-09 -1.23898135e-31 8.32426269e-31] [-4.46136665e-09 0.00000000e+00 -8.32426269e-31] [ 4.46136665e-09 0.00000000e+00 -8.32426269e-31] [ 6.20749202e-09 0.00000000e+00 8.32426269e-31] [-6.20749202e-09 0.00000000e+00 4.16213134e-31] [-6.20749202e-09 0.00000000e+00 -4.16213134e-31] [ 6.20749202e-09 0.00000000e+00 -4.16213134e-31] [ 0.00000000e+00 9.68139144e-09 0.00000000e+00] [ 0.00000000e+00 -9.68139144e-09 0.00000000e+00] [ 0.00000000e+00 -9.68139144e-09 0.00000000e+00] [ 0.00000000e+00 9.68139144e-09 0.00000000e+00] [-4.95968631e-10 6.02839606e-10 -3.44900242e-09] [ 4.95968631e-10 -6.02839606e-10 -3.44900242e-09] [ 4.95968631e-10 6.02839606e-10 3.44900242e-09] [-4.95968631e-10 -6.02839606e-10 3.44900242e-09] [ 4.95968631e-10 -6.02839606e-10 3.44900242e-09] [-4.95968631e-10 6.02839606e-10 3.44900242e-09] [-4.95968631e-10 -6.02839606e-10 -3.44900242e-09] [ 4.95968631e-10 6.02839606e-10 -3.44900242e-09]] stress = [3.57439957e-10 4.71535143e-11 1.75186243e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.014938247320284 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0